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ENAMINE-ZINC05079298

 MMsINC code: MMs01584766
Type: Neutral
Formula: C21H24N2O5
SMILES:   Oc1cc2c(cc1C(OC(C(=O)NC(=O)NC1CCCCC1)C)=O)cccc2
InChI:   InChI=1/C21H24N2O5/c1-13(19(25)23-21(27)22-16-9-3-2-4-10-16)28-20(26)17-11-14-7-5-6-8-15(14)12-18(17)24/h5-8,11-13,16,24H,2-4,9-10H2,1H3,(H2,22,23,25,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.48199  SlogP: 3.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335593  Sterimol/B1: 2.18974  Sterimol/B2: 2.40078  Sterimol/B3: 5.08206
  Sterimol/B4: 7.93421  Sterimol/L: 20.7295 
 
 Surface and Volume Properties
  Accessible surface: 680.857  Positive charged surface: 438.45  Negative charged surface: 232.05  Volume: 361.75
  Hydrophobic surface: 501.378  Hydrophilic surface: 179.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.